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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-186.177223
Energy at 298.15K 
HF Energy-185.673387
Nuclear repulsion energy89.724134
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3536 3266 0.00      
2 Ag 2289 2115 0.00      
3 Ag 1247 1152 0.00      
4 Ag 977 903 0.00      
5 Ag 329 304 0.00      
6 Au 1009 932 157.49      
7 Au 259 240 0.34      
8 Bg 701 647 0.00      
9 Bu 3536 3266 8.47      
10 Bu 1839 1698 185.29      
11 Bu 1215 1122 414.44      
12 Bu 296 273 7.09      

Unscaled Zero Point Vibrational Energy (zpe) 8616.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7958.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CID/6-31G*
ABC
9.29964 0.14270 0.14054

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.234 -0.605 0.000
C2 -0.234 0.605 0.000
N3 0.234 -1.847 0.000
N4 -0.234 1.847 0.000
H5 1.181 -2.227 0.000
H6 -1.181 2.227 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29691.24202.49581.87803.1653
C21.29692.49581.24203.16531.8780
N31.24202.49583.72311.02034.3122
N42.49581.24203.72314.31221.0203
H51.87803.16531.02034.31225.0408
H63.16531.87804.31221.02035.0408

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 158.839 C1 N3 H5 111.856
C2 C1 N3 158.839 C2 N4 H6 111.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability